GENERAL INFO

Title: 000072831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 5 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -965.347707031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9266 -0.8459 0.1862 13.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1357 -112.3206 -127.2557 -15.8313 1.2126 -0.7446

JOB |

Energies

Energy Value Units
SCF Done: -965.347703883 Eh
Zero-point correction 0.276712 Eh
Thermal correction to Energy 0.296069 Eh
Thermal correction to Enthalpy 0.297013 Eh
Thermal correction to Gibbs Free Energy 0.226783 Eh
Sum of electronic and zero-point Energies -965.070992 Eh
Sum of electronic and thermal Energies -965.051635 Eh
Sum of electronic and thermal Enthalpies -965.050691 Eh
Sum of electronic and thermal Free Energies -965.120921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9193 -0.9751 0.0038 13.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9016 -112.4869 -127.2868 -15.6414 0.0623 0.0695

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